(5R,8S)-20-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione

C27H27ClN4O5 — CID 154566040

IUPAC(5R,8S)-20-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
SMILESCc1ccc2cc1OCCNC(=O)C[C@@H]1CC[C@H](CNC2=O)N1C(=O)c1c[nH]c2cc(Cl)ccc2c1=O
InChIInChI=1S/C27H27ClN4O5/c1-15-2-3-16-10-23(15)37-9-8-29-24(33)12-18-5-6-19(13-31-26(16)35)32(18)27(36)21-14-30-22-11-17(28)4-7-20(22)25(21)34/h2-4,7,10-11,14,18-19H,5-6,8-9,12-13H2,1H3,(H,29,33)(H,30,34)(H,31,35)/t18-,19+/m0/s1
InChIKeyIDXPYTOBYWWZMA-RBUKOAKNSA-N
MW522.99 g/mol
LogP2.79
Rot. Bonds1

About (5R,8S)-20-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione

(5R,8S)-20-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione (PubChem CID 154566040) has the molecular formula C27H27ClN4O5 and a molecular weight of 522.99 g/mol. Its IUPAC name is (5R,8S)-20-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione.

Molecular Properties

Compound Name(5R,8S)-20-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
PubChem CID154566040
Molecular FormulaC27H27ClN4O5
Molecular Weight522.99 g/mol
Exact Mass522.17
IUPAC Name(5R,8S)-20-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
SMILESCc1ccc2cc1OCCNC(=O)C[C@@H]1CC[C@H](CNC2=O)N1C(=O)c1c[nH]c2cc(Cl)ccc2c1=O
InChIInChI=1S/C27H27ClN4O5/c1-15-2-3-16-10-23(15)37-9-8-29-24(33)12-18-5-6-19(13-31-26(16)35)32(18)27(36)21-14-30-22-11-17(28)4-7-20(22)25(21)34/h2-4,7,10-11,14,18-19H,5-6,8-9,12-13H2,1H3,(H,29,33)(H,30,34)(H,31,35)/t18-,19+/m0/s1
InChIKeyIDXPYTOBYWWZMA-RBUKOAKNSA-N
XLogP2.79
TPSA120.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.99
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5R,8S)-20-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione with MolForge

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Related Compounds

(5R,8S)-16-methyl-20-(oxane-4-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
CID 154566121
(5R,8S)-16-methyl-20-([1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
CID 154563887
(5R,8S)-16-methyl-20-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
CID 154570677
(5R,8S)-16-methyl-20-(pyridin-4-ylmethyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
CID 154563331
(5R,8S)-16-methyl-20-(quinolin-2-ylmethyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
CID 154564997
(5R,8S)-20-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
CID 154567861
5-[(1R,17S)-7-fluoro-4,15-dioxo-11-oxa-3,14,20-triazatricyclo[15.2.1.05,10]icosa-5(10),6,8-triene-20-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 154563302
7-chloro-4-oxo-1H-quinoline-3-carbonyl chloride
CID 54380984
7-chloro-3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-quinolin-4-one
CID 72847364
propan-2-yl 7-chloro-4-oxo-1H-quinoline-3-carboxylate
CID 76851313
7-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-1H-quinoline-3-carboxamide
CID 29133703
7-chloro-3-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-quinolin-4-one
CID 70739458

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-20-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione?
The IUPAC name of (5R,8S)-20-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione (CID 154566040) is (5R,8S)-20-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione.
What is the SMILES notation for (5R,8S)-20-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione?
The canonical SMILES for (5R,8S)-20-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione is Cc1ccc2cc1OCCNC(=O)C[C@@H]1CC[C@H](CNC2=O)N1C(=O)c1c[nH]c2cc(Cl)ccc2c1=O.
What is the InChIKey of (5R,8S)-20-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione?
The InChIKey is IDXPYTOBYWWZMA-RBUKOAKNSA-N. The full InChI is InChI=1S/C27H27ClN4O5/c1-15-2-3-16-10-23(15)37-9-8-29-24(33)12-18-5-6-19(13-31-26(16)35)32(18)27(36)21-14-30-22-11-17(28)4-7-20(22)25(21)34/h2-4,7,10-11,14,18-19H,5-6,8-9,12-13H2,1H3,(H,29,33)(H,30,34)(H,31,35)/t18-,19+/m0/s1.
What are the key properties of (5R,8S)-20-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione?
(5R,8S)-20-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione has a molecular weight of 522.99 g/mol, XLogP of 2.79, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-20-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-16-methyl-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione is sourced from PubChem (CID 154566040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).