tert-butyl (3R)-3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]pyrrolidine-1-carboxylate

C30H42N6O5S — CID 171408490

IUPACtert-butyl (3R)-3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]pyrrolidine-1-carboxylate
SMILESCc1cc(C2CCN([C@@H]3CCN(C(=O)OC(C)(C)C)C3)CC2)cc2c1OCc1c(ncnc1N1CCS(=O)(=O)CC1)N2
InChIInChI=1S/C30H42N6O5S/c1-20-15-22(21-5-8-34(9-6-21)23-7-10-36(17-23)29(37)41-30(2,3)4)16-25-26(20)40-18-24-27(33-25)31-19-32-28(24)35-11-13-42(38,39)14-12-35/h15-16,19,21,23H,5-14,17-18H2,1-4H3,(H,31,32,33)/t23-/m1/s1
InChIKeyFGNOYLXPTGUYOR-HSZRJFAPSA-N
MW598.77 g/mol
LogP3.84
Rot. Bonds3

About tert-butyl (3R)-3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 171408490) has the molecular formula C30H42N6O5S and a molecular weight of 598.77 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]pyrrolidine-1-carboxylate
PubChem CID171408490
Molecular FormulaC30H42N6O5S
Molecular Weight598.77 g/mol
Exact Mass598.29
IUPAC Nametert-butyl (3R)-3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]pyrrolidine-1-carboxylate
SMILESCc1cc(C2CCN([C@@H]3CCN(C(=O)OC(C)(C)C)C3)CC2)cc2c1OCc1c(ncnc1N1CCS(=O)(=O)CC1)N2
InChIInChI=1S/C30H42N6O5S/c1-20-15-22(21-5-8-34(9-6-21)23-7-10-36(17-23)29(37)41-30(2,3)4)16-25-26(20)40-18-24-27(33-25)31-19-32-28(24)35-11-13-42(38,39)14-12-35/h15-16,19,21,23H,5-14,17-18H2,1-4H3,(H,31,32,33)/t23-/m1/s1
InChIKeyFGNOYLXPTGUYOR-HSZRJFAPSA-N
XLogP3.84
TPSA117.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.77
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3R)-3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

1-[3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one
CID 164545412
4-[7-methyl-9-[1-(1-pent-1-en-3-yn-2-ylazetidin-3-yl)piperidin-4-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide
CID 164545485
1-[(3R)-3-[4-(7-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 164545967
1-[(3S)-3-[3-[7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 171408528
1-[3-[3-[7-cyclopropyl-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167141544
1-[(3S)-3-[3-[7-(1,1-dioxo-1,4-thiazinan-4-yl)-12-methyl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl]azetidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 171408471
tert-butyl 3-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidine-1-carboxylate
CID 164545695
4-[14-[1-(azetidin-3-yl)piperidin-4-yl]-12-methyl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-7-yl]-1,4-thiazinane 1,1-dioxide
CID 164545791
1-[3-[4-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 164545958
1-[3-[3-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one
CID 164545885
4-(7-chloro-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl)-1,4-thiazinane 1,1-dioxide
CID 164545410
9-[(3S)-1-(azetidin-3-yl)pyrrolidin-3-yl]-7-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine
CID 167141727

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]pyrrolidine-1-carboxylate (CID 171408490) is tert-butyl (3R)-3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]pyrrolidine-1-carboxylate is Cc1cc(C2CCN([C@@H]3CCN(C(=O)OC(C)(C)C)C3)CC2)cc2c1OCc1c(ncnc1N1CCS(=O)(=O)CC1)N2.
What is the InChIKey of tert-butyl (3R)-3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is FGNOYLXPTGUYOR-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H42N6O5S/c1-20-15-22(21-5-8-34(9-6-21)23-7-10-36(17-23)29(37)41-30(2,3)4)16-25-26(20)40-18-24-27(33-25)31-19-32-28(24)35-11-13-42(38,39)14-12-35/h15-16,19,21,23H,5-14,17-18H2,1-4H3,(H,31,32,33)/t23-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 598.77 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 171408490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).