methyl N-[6-chloro-3-[(4-ethylcyclohexanecarbonyl)amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate

C30H34ClFN6O4 — CID 90654195

IUPACmethyl N-[6-chloro-3-[(4-ethylcyclohexanecarbonyl)amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate
SMILESCCC1CCC(C(=O)NC2Cc3ccc(F)c(n3)CCC(=O)Nc3cc(NC(=O)OC)ccc3-c3nc2[nH]c3Cl)CC1
InChIInChI=1S/C30H34ClFN6O4/c1-3-16-4-6-17(7-5-16)29(40)36-24-15-18-9-11-21(32)22(33-18)12-13-25(39)35-23-14-19(34-30(41)42-2)8-10-20(23)26-27(31)38-28(24)37-26/h8-11,14,16-17,24H,3-7,12-13,15H2,1-2H3,(H,34,41)(H,35,39)(H,36,40)(H,37,38)
InChIKeyDCSVISKRQPGGMH-UHFFFAOYSA-N
MW597.09 g/mol
LogP5.94
Rot. Bonds4

About methyl N-[6-chloro-3-[(4-ethylcyclohexanecarbonyl)amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate

methyl N-[6-chloro-3-[(4-ethylcyclohexanecarbonyl)amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate (PubChem CID 90654195) has the molecular formula C30H34ClFN6O4 and a molecular weight of 597.09 g/mol. Its IUPAC name is methyl N-[6-chloro-3-[(4-ethylcyclohexanecarbonyl)amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-chloro-3-[(4-ethylcyclohexanecarbonyl)amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate
PubChem CID90654195
Molecular FormulaC30H34ClFN6O4
Molecular Weight597.09 g/mol
Exact Mass596.23
IUPAC Namemethyl N-[6-chloro-3-[(4-ethylcyclohexanecarbonyl)amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate
SMILESCCC1CCC(C(=O)NC2Cc3ccc(F)c(n3)CCC(=O)Nc3cc(NC(=O)OC)ccc3-c3nc2[nH]c3Cl)CC1
InChIInChI=1S/C30H34ClFN6O4/c1-3-16-4-6-17(7-5-16)29(40)36-24-15-18-9-11-21(32)22(33-18)12-13-25(39)35-23-14-19(34-30(41)42-2)8-10-20(23)26-27(31)38-28(24)37-26/h8-11,14,16-17,24H,3-7,12-13,15H2,1-2H3,(H,34,41)(H,35,39)(H,36,40)(H,37,38)
InChIKeyDCSVISKRQPGGMH-UHFFFAOYSA-N
XLogP5.94
TPSA138.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.09
LogP ≤ 55.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl N-[6-chloro-3-[(4-ethylcyclohexanecarbonyl)amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-chloro-3-[(4-ethylcyclohexanecarbonyl)amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate?
The IUPAC name of methyl N-[6-chloro-3-[(4-ethylcyclohexanecarbonyl)amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate (CID 90654195) is methyl N-[6-chloro-3-[(4-ethylcyclohexanecarbonyl)amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate.
What is the SMILES notation for methyl N-[6-chloro-3-[(4-ethylcyclohexanecarbonyl)amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate?
The canonical SMILES for methyl N-[6-chloro-3-[(4-ethylcyclohexanecarbonyl)amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate is CCC1CCC(C(=O)NC2Cc3ccc(F)c(n3)CCC(=O)Nc3cc(NC(=O)OC)ccc3-c3nc2[nH]c3Cl)CC1.
What is the InChIKey of methyl N-[6-chloro-3-[(4-ethylcyclohexanecarbonyl)amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate?
The InChIKey is DCSVISKRQPGGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN6O4/c1-3-16-4-6-17(7-5-16)29(40)36-24-15-18-9-11-21(32)22(33-18)12-13-25(39)35-23-14-19(34-30(41)42-2)8-10-20(23)26-27(31)38-28(24)37-26/h8-11,14,16-17,24H,3-7,12-13,15H2,1-2H3,(H,34,41)(H,35,39)(H,36,40)(H,37,38).
What are the key properties of methyl N-[6-chloro-3-[(4-ethylcyclohexanecarbonyl)amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate?
methyl N-[6-chloro-3-[(4-ethylcyclohexanecarbonyl)amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate has a molecular weight of 597.09 g/mol, XLogP of 5.94, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-chloro-3-[(4-ethylcyclohexanecarbonyl)amino]-19-fluoro-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4(23),6,8(13),9,11,18,20-octaen-11-yl]carbamate is sourced from PubChem (CID 90654195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).