(16R,17S)-4-(2-methoxybenzoyl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one

C31H39N3O6 — CID 100630323

IUPAC(16R,17S)-4-(2-methoxybenzoyl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one
SMILESCOc1ccccc1C(=O)N1CC(=O)N2CC[C@@H](CC(=O)N3CCOCC3)[C@@H](CCCOc3ccccc3C1)C2
InChIInChI=1S/C31H39N3O6/c1-38-28-11-5-3-9-26(28)31(37)34-21-25-7-2-4-10-27(25)40-16-6-8-24-20-33(30(36)22-34)13-12-23(24)19-29(35)32-14-17-39-18-15-32/h2-5,7,9-11,23-24H,6,8,12-22H2,1H3/t23-,24-/m0/s1
InChIKeySYFHLPMUQRVUIL-ZEQRLZLVSA-N
MW549.67 g/mol
LogP3.22
Rot. Bonds4

About (16R,17S)-4-(2-methoxybenzoyl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one

(16R,17S)-4-(2-methoxybenzoyl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one (PubChem CID 100630323) has the molecular formula C31H39N3O6 and a molecular weight of 549.67 g/mol. Its IUPAC name is (16R,17S)-4-(2-methoxybenzoyl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one.

Molecular Properties

Compound Name(16R,17S)-4-(2-methoxybenzoyl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one
PubChem CID100630323
Molecular FormulaC31H39N3O6
Molecular Weight549.67 g/mol
Exact Mass549.28
IUPAC Name(16R,17S)-4-(2-methoxybenzoyl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one
SMILESCOc1ccccc1C(=O)N1CC(=O)N2CC[C@@H](CC(=O)N3CCOCC3)[C@@H](CCCOc3ccccc3C1)C2
InChIInChI=1S/C31H39N3O6/c1-38-28-11-5-3-9-26(28)31(37)34-21-25-7-2-4-10-27(25)40-16-6-8-24-20-33(30(36)22-34)13-12-23(24)19-29(35)32-14-17-39-18-15-32/h2-5,7,9-11,23-24H,6,8,12-22H2,1H3/t23-,24-/m0/s1
InChIKeySYFHLPMUQRVUIL-ZEQRLZLVSA-N
XLogP3.22
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.67
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(16R,17S)-4-(2-methoxyacetyl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one
CID 86769097
(16R,17S)-17-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2-methylpropyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one
CID 86769058
(16R,17S)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)sulfonyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one
CID 86769081
(16S,17S)-4-(1-methylpiperidin-4-yl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one
CID 171135812
(16S,17S)-4-(cyclopropylmethyl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one
CID 171135822
4-[2-[(16S,17S)-4-(oxane-4-carbonyl)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetyl]piperazine-1-carbaldehyde
CID 171135718
(16S,17S)-4-(2-ethylbutanoyl)-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one
CID 171135801
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(16R,17S)-8-morpholin-4-yl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]acetamide
CID 71692865
N-methyl-2-[(16R,17S)-2-oxo-4-propan-2-yl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-17-yl]-N-(2-pyridin-2-ylethyl)acetamide
CID 86769105
(14Z,16S,17S)-4-hexanoyl-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one
CID 125415795
1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-morpholin-4-ylbutan-1-one
CID 70778526
2-[(14Z,16S,17S)-4-benzoyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N,N-diethylacetamide
CID 125415983

Frequently Asked Questions

What is the IUPAC name of (16R,17S)-4-(2-methoxybenzoyl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one?
The IUPAC name of (16R,17S)-4-(2-methoxybenzoyl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one (CID 100630323) is (16R,17S)-4-(2-methoxybenzoyl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one.
What is the SMILES notation for (16R,17S)-4-(2-methoxybenzoyl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one?
The canonical SMILES for (16R,17S)-4-(2-methoxybenzoyl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one is COc1ccccc1C(=O)N1CC(=O)N2CC[C@@H](CC(=O)N3CCOCC3)[C@@H](CCCOc3ccccc3C1)C2.
What is the InChIKey of (16R,17S)-4-(2-methoxybenzoyl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one?
The InChIKey is SYFHLPMUQRVUIL-ZEQRLZLVSA-N. The full InChI is InChI=1S/C31H39N3O6/c1-38-28-11-5-3-9-26(28)31(37)34-21-25-7-2-4-10-27(25)40-16-6-8-24-20-33(30(36)22-34)13-12-23(24)19-29(35)32-14-17-39-18-15-32/h2-5,7,9-11,23-24H,6,8,12-22H2,1H3/t23-,24-/m0/s1.
What are the key properties of (16R,17S)-4-(2-methoxybenzoyl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one?
(16R,17S)-4-(2-methoxybenzoyl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one has a molecular weight of 549.67 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (16R,17S)-4-(2-methoxybenzoyl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one is sourced from PubChem (CID 100630323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).